4-터어트-부틸벤조익산

4-tert-Butylbenzoic acid

HCID 7403CAS 98-73-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)(C)c1ccc(C(=O)O)cc1
InChIKey: KDVYCTOWXSLNNI-UHFFFAOYSA-N
분자식: C11H14O2
평균 분자량: 178.23 g/mol
단동위원소 질량: 178.09937969

개요

4-t-Butylbenzoic acid is an alkylbenzene.

이름 및 식별자

우선 이름: 4-tert-Butylbenzoic acid
IUPAC: 4-tert-butylbenzoic acid
현지명: 4-터어트-부틸벤조익산
영어명: 4-tert-Butylbenzoic acid
분자식: C11H14O2
분자량: 178.23

이름 및 동의어

4-tert-Butylbenzoic acid98-73-7P-TERT-BUTYLBENZOIC ACIDTBBABenzoic acid, 4-(1,1-dimethylethyl)-4-t-butylbenzoic acidBenzoic acid, p-tert-butyl-Benzoic acid, 4-tert-butyl-DTXSID004070343Z7T3VN0RNSC-4802DTXCID8020703

이름 더 보기

4-tert-뷰틸벤조산4-터어트-부틸벤조익산4-터트-뷰틸벤조산4-터트-뷰틸벤조산4-t-부틸벤조익애씨드4-(1,1-다이메틸에틸)벤조산PTBBAp-tert-뷰틸벤조산p-tert-뷰틸-벤조산p-tert-뷰틸페닐카복실산p-t-부틸벤조산p-t-뷰틸벤조산p-터트-부틸벤조산p-터트-부틸페닐카르복실산벤조산, 4-(1,1-다이메틸에틸)-벤조산, 4-tert-뷰틸-벤조산, p-tert-뷰틸-PTBBA4-tbbaC11H14O2p-tert-bbabutylbenzoicacidAKOS BBS-00003714p-tert-butylbenzoicRARECHEM AL BO 06934-tert-Butylbenzoic

RefChem:100513202-696-34-(tert-butyl)benzoic acid4-tert-Butyl-benzoic acidp-t-Butylbenzoic acidNSC 48024-(1,1-dimethylethyl)benzoic acidMFCD00002563

데이터베이스 식별자

CAS: 98-73-7
PubChem CID: 7403
DTXSID: DTXSID0040703
ChEMBL: CHEMBL93746
ChEBI: CHEBI:34443
UNII: 43Z7T3VN0R
EC Number: 202-696-3
Nikkaji: J35.624G

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 183

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Benzoic Acid Derivatives

SpringerMaterials PropertiesBoiling point

PesticidesBiocide

LogP3.59

Density1.142 @ 20°C

Color/FormNEEDLES FROM DILUTE ALCOHOL

물리화학적 성질

녹는점: 162 · 162-165 °C(lit.)
끓는 점: 280 °C · 280°C
밀도: 1.045 g/cm3 · 1.045 g/cm3 (30°C)
증기압: 0.01 hPa · <0.01 hPa (20 °C)
굴절률: 1.5201 · 1.5201 (estimate)
인화점: 180 °C · 180 °C
저장 조건: 30 °C · Store below +30°C.
용해도: 12.6 g/L · 12.6g/L
산도 계수 (pKa): 4.38 · 4.38(at 25℃)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수소이온지수(pH): 3.9 · 3.9 (H2O, 20℃)(saturated solution)
수용성: 0.07 g/L · 0.07g/L(20℃)
BRN: 607545 · 607545
Henry's Law Constant: 3.5 · 3.5×101 mol/(m3Pa) at 25℃, Zhang et al. (2010)
화장품 원료 기능: 향수향기
InChI: 1S/C11H14O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey: KDVYCTOWXSLNNI-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(cc1)C(O)=O
LogP: 3.4 at · 3.4 at 21℃
NIST: Benzoic acid, p-tert-butyl-(98-73-7)
EPA: p-tert-Butylbenzoic acid (98-73-7)

화학적 성질

white to slightly yellow flakes

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)

This chemical does not meet GHS hazard criteria for 1% (6 of 575) of reports.

Danger

H302 (87.7%): Harmful if swallowed [Warning Acute toxicity, oral]

유해성 정보

Regulatory Information · 5건

Chemical: Benzoic acid, 4-(1,1-dimethylethyl)-

Hazard Traits - Reproductive Toxicity

Benzoic acid, 4-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, 4-(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 20-12-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12153

4-t-Butylbenzoic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzoic acid, 4-(1,1-dimethylethyl)-: Environment tier I assessment

Hazards Summary · 1건

The TLV is based on testicular damage seen in acute and subacute animal studies. [ACGIH] A mild skin irritant; [HSDB] Toxic to the liver, kidneys, and peripheral nervous system in animals exposed to doses as low as 106 mg/m3 of dust over 7-11 days; [CHEMINFO] An irritant; Can be absorbed through skin; Effects in high-dose animal studies include convulsions, spastic paralysis with or without sensory change, and renal tubular damage; [MSDSonline] Danger of skin absorption; [MAK]

Hazard Classes and Categories · 6건

Acute Tox. 4 (87.7%)

Acute toxicity - category 4

Acute toxicity (Oral) - Category 4

Repr. 1B

안전 및 보호

Exposure Control and Personal Protection2.0 [mg/m3], inhalable fraction[German Research Foundation (DFG)]

Threshold Limit Values (TLV)0.1 [mg/m3], inhalable fraction and vapor

Protective Action Criteria (PAC) · 3건

4.0 [mg/m3]

14 [mg/m3]

84 [mg/m3]

독성 정보

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Human Toxicity ExcerptsACUTE EFFECTS ON SKIN: MILD IRRITANT /FROM TABLE/

Non-Human Toxicity ExcerptsP-TERT-BUTYLBENZOIC ACID INHIBITED FATTY ACID FORMATION AND GLUCOSE FORMATION IN ISOLATED RAT HEPATOCYTES. IT DECR HEPATOCYTE COENZYME A, ACETYL COENZYME A & CITRATE CONCN.

Probable Routes of Human ExposureOCCUPATIONAL EXPOSURE TO P-TERT-BUTYLBENZOIC ACID, HAD NO APPARENT CLIN OR EPIDEMIOL EFFECT ON TESTICULAR FUNCTION OF 90 WORKERS EXPOSED TO VARYING LEVELS. NO ADVERSE EFFECTS WERE SEEN IN HEPATIC, RENAL FUNCTION OR HEMATOPOIESIS.

Toxicity DataLC50 (rat) > 1,900 mg/m3/4h

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: DG4708000
ridadr: UN 2811 6.1/PG 3
독성: LD50 orally in Rabbit: 473 - 735 mg/kg
HS 번호: 29163900
risk_code: 20/22-62-51/53-48/20/21/22-24
hazard_code: Xn,N,T
safety_code: 22-24/25-61-45-36/37/39-28A
포장분류: III
위험 등급: 6.1
기존화학 물질: KE-11369
자연 발화 온도: >510 °C
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Repr. 1BSTOT RE 1
스토리지 클래스: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects
유해 물질 데이터: 98-73-7(Hazardous Substances Data)

화학 및 산업

약리 정보

Absorption, Distribution and Excretion...NOT ABSORBED THROUGH SKIN /FROM TABLE/

용도 및 제조

Uses · 2건

Used to modify alkyd resins, to regulate polymerization of polyesters, and to inhibit corrosion; Used as an additive in cutting oils; [CHEMINFO]

Metal Machining [Category: Heat or Machine]

U.S. Production2023: 850,000 - <1,000,000 lb

Consumer UsesDispersing agent

Industry UsesCorrosion inhibitor

Household ProductsCosmetics product ingredient: 4-tert-butylbenzoic acid

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Benzoic acid, 4-(1,1-dimethylethyl)-: ACTIVE

응용 분야 · 3건

개요4-tert-Butylbenzoic acid is obtained by the liquid-phase air oxidation of 4-tert-butyltoluene (prepared from toluene and isobutylene). It is a modifier for alkyd resins and a polymerization regulator for polyesters. It is also used as an additive in cutting oils and as a corrosion inhibitor. It is hydrogenated to afford the fragrance 4- tert-butylbenzaldehyde.

용도4-tert-Butylbenzoic acid was used as a potent yeast sirtuin (Sir2p) inhibitor.

일반 설명4-tert-Butylbenzoic acid was determined in water samples by means of liquid chromatography-electrospray ionisation mass spectrometry (LC-ESI-MS).